2-(5-hydroxy-2-adamantyl)-7a-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one

C23H26F3N3O3 — CID 44599219

IUPAC2-(5-hydroxy-2-adamantyl)-7a-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N(C2C3CC4CC2CC(O)(C4)C3)CC2(C(=O)c3ccc(C(F)(F)F)cn3)CCCN12
InChIInChI=1S/C23H26F3N3O3/c24-23(25,26)16-2-3-17(27-11-16)19(30)22-4-1-5-29(22)20(31)28(12-22)18-14-6-13-7-15(18)10-21(32,8-13)9-14/h2-3,11,13-15,18,32H,1,4-10,12H2
InChIKeyWYQKXSNKLCVADX-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.49
Rot. Bonds3

About 2-(5-hydroxy-2-adamantyl)-7a-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one

2-(5-hydroxy-2-adamantyl)-7a-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one (PubChem CID 44599219) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-(5-hydroxy-2-adamantyl)-7a-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name2-(5-hydroxy-2-adamantyl)-7a-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one
PubChem CID44599219
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name2-(5-hydroxy-2-adamantyl)-7a-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N(C2C3CC4CC2CC(O)(C4)C3)CC2(C(=O)c3ccc(C(F)(F)F)cn3)CCCN12
InChIInChI=1S/C23H26F3N3O3/c24-23(25,26)16-2-3-17(27-11-16)19(30)22-4-1-5-29(22)20(31)28(12-22)18-14-6-13-7-15(18)10-21(32,8-13)9-14/h2-3,11,13-15,18,32H,1,4-10,12H2
InChIKeyWYQKXSNKLCVADX-UHFFFAOYSA-N
XLogP3.49
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-2-adamantyl)-7a-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 2-(5-hydroxy-2-adamantyl)-7a-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one (CID 44599219) is 2-(5-hydroxy-2-adamantyl)-7a-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for 2-(5-hydroxy-2-adamantyl)-7a-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 2-(5-hydroxy-2-adamantyl)-7a-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one is O=C1N(C2C3CC4CC2CC(O)(C4)C3)CC2(C(=O)c3ccc(C(F)(F)F)cn3)CCCN12.
What is the InChIKey of 2-(5-hydroxy-2-adamantyl)-7a-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one?
The InChIKey is WYQKXSNKLCVADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c24-23(25,26)16-2-3-17(27-11-16)19(30)22-4-1-5-29(22)20(31)28(12-22)18-14-6-13-7-15(18)10-21(32,8-13)9-14/h2-3,11,13-15,18,32H,1,4-10,12H2.
What are the key properties of 2-(5-hydroxy-2-adamantyl)-7a-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one?
2-(5-hydroxy-2-adamantyl)-7a-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one has a molecular weight of 449.47 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-2-adamantyl)-7a-[5-(trifluoromethyl)pyridine-2-carbonyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 44599219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).